N-[3-[(2E,4E)-4-[5-(1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]hepta-2,4,6-trien-2-yl]oxypropyl]acetamide

C21H24N6O2 — CID 142958019

IUPACN-[3-[(2E,4E)-4-[5-(1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]hepta-2,4,6-trien-2-yl]oxypropyl]acetamide
SMILESC=C/C=C(\C=C(/C)OCCCNC(C)=O)c1n[nH]c2ccc(-c3ncn[nH]3)cc12
InChIInChI=1S/C21H24N6O2/c1-4-6-16(11-14(2)29-10-5-9-22-15(3)28)20-18-12-17(21-23-13-24-27-21)7-8-19(18)25-26-20/h4,6-8,11-13H,1,5,9-10H2,2-3H3,(H,22,28)(H,25,26)(H,23,24,27)/b14-11+,16-6+
InChIKeyBWDFFYSHPAQJPF-DTUQGETDSA-N
MW392.46 g/mol
LogP3.36
Rot. Bonds9

About N-[3-[(2E,4E)-4-[5-(1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]hepta-2,4,6-trien-2-yl]oxypropyl]acetamide

N-[3-[(2E,4E)-4-[5-(1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]hepta-2,4,6-trien-2-yl]oxypropyl]acetamide (PubChem CID 142958019) has the molecular formula C21H24N6O2 and a molecular weight of 392.46 g/mol. Its IUPAC name is N-[3-[(2E,4E)-4-[5-(1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]hepta-2,4,6-trien-2-yl]oxypropyl]acetamide.

Molecular Properties

Compound NameN-[3-[(2E,4E)-4-[5-(1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]hepta-2,4,6-trien-2-yl]oxypropyl]acetamide
PubChem CID142958019
Molecular FormulaC21H24N6O2
Molecular Weight392.46 g/mol
Exact Mass392.20
IUPAC NameN-[3-[(2E,4E)-4-[5-(1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]hepta-2,4,6-trien-2-yl]oxypropyl]acetamide
SMILESC=C/C=C(\C=C(/C)OCCCNC(C)=O)c1n[nH]c2ccc(-c3ncn[nH]3)cc12
InChIInChI=1S/C21H24N6O2/c1-4-6-16(11-14(2)29-10-5-9-22-15(3)28)20-18-12-17(21-23-13-24-27-21)7-8-19(18)25-26-20/h4,6-8,11-13H,1,5,9-10H2,2-3H3,(H,22,28)(H,25,26)(H,23,24,27)/b14-11+,16-6+
InChIKeyBWDFFYSHPAQJPF-DTUQGETDSA-N
XLogP3.36
TPSA108.58 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 53.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze N-[3-[(2E,4E)-4-[5-(1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]hepta-2,4,6-trien-2-yl]oxypropyl]acetamide with MolForge

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Related Compounds

3-[(3Z)-penta-1,3-dien-2-yl]-5-(1H-1,2,4-triazol-5-yl)-1H-indazole;N-[(E)-prop-1-enyl]furan-2-carboxamide
CID 142957949
(3E,6Z)-N-methyl-2-[5-(1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]octa-1,3,6-trien-4-amine
CID 142958037
1-ethyl-3-[3-[5-(1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]phenyl]urea
CID 11187101
acetaldehyde;formaldehyde;3-(4-methylphenyl)-5-(1H-1,2,4-triazol-5-yl)-1H-indazole
CID 142958156
2-butyl-3-[5-(1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]benzamide
CID 142684370
3-(4-methylphenyl)-5-(1H-1,2,4-triazol-5-yl)-1H-indazole
CID 22479813
2-phenoxy-N-[3-[5-(1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]phenyl]propanamide
CID 22479879
3-hydroxy-N-[3-[5-(1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]phenyl]propanamide
CID 142662883
methyl 5-(4-aminophenyl)-1H-indazole-3-carboxylate
CID 46235776
3-(3-propoxyphenyl)-5-(1H-1,2,4-triazol-5-yl)-1H-indazole
CID 91128482
5-amino-N-(4-propan-2-yloxybutyl)-1H-indazole-3-carboxamide
CID 106006184
4-methoxy-N-[3-[5-(1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]phenyl]benzamide
CID 22479828

Frequently Asked Questions

What is the IUPAC name of N-[3-[(2E,4E)-4-[5-(1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]hepta-2,4,6-trien-2-yl]oxypropyl]acetamide?
The IUPAC name of N-[3-[(2E,4E)-4-[5-(1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]hepta-2,4,6-trien-2-yl]oxypropyl]acetamide (CID 142958019) is N-[3-[(2E,4E)-4-[5-(1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]hepta-2,4,6-trien-2-yl]oxypropyl]acetamide.
What is the SMILES notation for N-[3-[(2E,4E)-4-[5-(1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]hepta-2,4,6-trien-2-yl]oxypropyl]acetamide?
The canonical SMILES for N-[3-[(2E,4E)-4-[5-(1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]hepta-2,4,6-trien-2-yl]oxypropyl]acetamide is C=C/C=C(\C=C(/C)OCCCNC(C)=O)c1n[nH]c2ccc(-c3ncn[nH]3)cc12.
What is the InChIKey of N-[3-[(2E,4E)-4-[5-(1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]hepta-2,4,6-trien-2-yl]oxypropyl]acetamide?
The InChIKey is BWDFFYSHPAQJPF-DTUQGETDSA-N. The full InChI is InChI=1S/C21H24N6O2/c1-4-6-16(11-14(2)29-10-5-9-22-15(3)28)20-18-12-17(21-23-13-24-27-21)7-8-19(18)25-26-20/h4,6-8,11-13H,1,5,9-10H2,2-3H3,(H,22,28)(H,25,26)(H,23,24,27)/b14-11+,16-6+.
What are the key properties of N-[3-[(2E,4E)-4-[5-(1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]hepta-2,4,6-trien-2-yl]oxypropyl]acetamide?
N-[3-[(2E,4E)-4-[5-(1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]hepta-2,4,6-trien-2-yl]oxypropyl]acetamide has a molecular weight of 392.46 g/mol, XLogP of 3.36, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(2E,4E)-4-[5-(1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]hepta-2,4,6-trien-2-yl]oxypropyl]acetamide is sourced from PubChem (CID 142958019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).